2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-4-methylpentanoic acid

C15H20ClNO3 — CID 66359860

IUPAC2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NCC1Cc2cc(Cl)ccc2O1)C(=O)O
InChIInChI=1S/C15H20ClNO3/c1-9(2)5-13(15(18)19)17-8-12-7-10-6-11(16)3-4-14(10)20-12/h3-4,6,9,12-13,17H,5,7-8H2,1-2H3,(H,18,19)
InChIKeyIVWYCSLEDYIFBC-UHFFFAOYSA-N
MW297.78 g/mol
LogP2.73
Rot. Bonds6

About 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-4-methylpentanoic acid

2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-4-methylpentanoic acid (PubChem CID 66359860) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-4-methylpentanoic acid
PubChem CID66359860
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NCC1Cc2cc(Cl)ccc2O1)C(=O)O
InChIInChI=1S/C15H20ClNO3/c1-9(2)5-13(15(18)19)17-8-12-7-10-6-11(16)3-4-14(10)20-12/h3-4,6,9,12-13,17H,5,7-8H2,1-2H3,(H,18,19)
InChIKeyIVWYCSLEDYIFBC-UHFFFAOYSA-N
XLogP2.73
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-3-methylbutanoic acid
CID 66361012
(1S)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenylethanamine
CID 66392619
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-2-methylpropanoic acid
CID 66361597
(2S)-2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methoxy]propanoic acid
CID 104876369
(1S)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(3-chlorophenyl)ethanamine
CID 81370641
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-cyclohexylethanamine
CID 66391635
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl-propan-2-ylamino]acetic acid
CID 66362741
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(2,5-dimethylfuran-3-yl)ethanamine
CID 66392607
4-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]cyclohexane-1-carboxylic acid
CID 66362361
3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpropanoic acid
CID 62676584
ethyl 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]acetate
CID 66391222
(2R)-2-[(2,5-dichlorophenyl)methylamino]-4-methylpentanoic acid
CID 120511304

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-4-methylpentanoic acid (CID 66359860) is 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-4-methylpentanoic acid is CC(C)CC(NCC1Cc2cc(Cl)ccc2O1)C(=O)O.
What is the InChIKey of 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-4-methylpentanoic acid?
The InChIKey is IVWYCSLEDYIFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-9(2)5-13(15(18)19)17-8-12-7-10-6-11(16)3-4-14(10)20-12/h3-4,6,9,12-13,17H,5,7-8H2,1-2H3,(H,18,19).
What are the key properties of 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-4-methylpentanoic acid?
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-4-methylpentanoic acid has a molecular weight of 297.78 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 66359860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).